2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C24H24F3N7S — CID 91526909

About 2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 91526909) has the molecular formula C24H24F3N7S and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 91526909
• Molecular Formula: C24H24F3N7S
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.18
• IUPAC Name: 2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: Cc1nc(N2CCCC(N)C2)ccc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2
• InChI: InChI=1S/C24H24F3N7S/c1-13-18(6-7-20(30-13)34-8-2-3-16(28)12-34)32-23-29-11-14-9-21(35)31-19-10-15(24(25,26)27)4-5-17(19)22(14)33-23/h4-7,10-11,16H,2-3,8-9,12,28H2,1H3,(H,31,35)(H,29,32,33)
• InChIKey: GQLHQYICCRLFBR-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 91.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 91526909) is 2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

What is the SMILES notation for 2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The canonical SMILES for 2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is Cc1nc(N2CCCC(N)C2)ccc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2.

What is the InChIKey of 2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The InChIKey is GQLHQYICCRLFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7S/c1-13-18(6-7-20(30-13)34-8-2-3-16(28)12-34)32-23-29-11-14-9-21(35)31-19-10-15(24(25,26)27)4-5-17(19)22(14)33-23/h4-7,10-11,16H,2-3,8-9,12,28H2,1H3,(H,31,35)(H,29,32,33).

What are the key properties of 2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 499.57 g/mol, XLogP of 4.83, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(3-aminopiperidin-1-yl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 91526909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).